4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid

C10H13BrO4 — CID 69141030

IUPAC4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid
SMILESCCOC(=O)C1(C(=CC(=O)O)CBr)CC1
InChIInChI=1S/C10H13BrO4/c1-2-15-9(14)10(3-4-10)7(6-11)5-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyDMPJLJJIEBVVQP-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.74
Rot. Bonds5

About 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid

4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid (PubChem CID 69141030) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid.

Molecular Properties

Compound Name4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid
PubChem CID69141030
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid
SMILESCCOC(=O)C1(C(=CC(=O)O)CBr)CC1
InChIInChI=1S/C10H13BrO4/c1-2-15-9(14)10(3-4-10)7(6-11)5-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyDMPJLJJIEBVVQP-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
N-cyclohexylcyclohexanamine;1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 174978699

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid?
The IUPAC name of 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid (CID 69141030) is 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid.
What is the SMILES notation for 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid?
The canonical SMILES for 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid is CCOC(=O)C1(C(=CC(=O)O)CBr)CC1.
What is the InChIKey of 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid?
The InChIKey is DMPJLJJIEBVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-2-15-9(14)10(3-4-10)7(6-11)5-8(12)13/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid?
4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid has a molecular weight of 277.11 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid is sourced from PubChem (CID 69141030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).